基本情報
- 標準SMILES
O=[N+]([O-])c1ccc(Cc2ccncc2)cc1- InChIKey
MNHKUCBXXMFQDM-UHFFFAOYSA-N- 分子式
- C12H10N2O2
- 平均分子量
- 214.22 g/mol
- 単同位体質量
- 214.07422756
概要
reagent for determination of organophosphorus pesticides spectrophotometrically
名称と識別子
- 優先名称
- 4-(4-Nitrobenzyl)pyridine
- IUPAC
- 4-[(4-nitrophenyl)methyl]pyridine
- 現地名
- 4-(4-ニトロベンジル)ピリジン
- 英語名
- 4-(4-Nitrobenzyl)pyridine
- 分子式
- C12H10N2O2
- 分子量
- 214.22
名称と別名
名称をさらに表示
データベース識別子
- CAS
1083-48-3- PubChem CID
- 14129
- DTXSID
DTXSID2061482- ChEMBL
CHEMBL1606980- UNII
- 0Z6GS37N7H
- EC Number
- 214-108-2
- Nikkaji
- J85.712B
物性
構造計算による物性
- XLogP
- 2.7
- 極性表面積
- 58.7 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 3
- 回転可能結合数
- 2
- 重原子数
- 16
- 形式電荷
- 0
- 複雑度
- 226
実験および物理化学的性質
物理化学的性質
- 融点
- 69 · 69-71 °C (lit.)
- 沸点
- 354.35 °C · 354.35°C (rough estimate)
- 比重(密度)
- 1.2042 · 1.2042 (rough estimate)
- 屈折率
- 1.666 · 1.6660 (estimate)
- 貯蔵温度
- 30 °C · Store below +30°C.
- 外見
- 結晶または結晶性粉末
- 酸解離定数(Pka)
- 5.51 · 5.51±0.10(Predicted)
- 色
- ライトイエロー
- 水溶解度
- アセトンに可溶。水に不溶。
- BRN
- 170877 · 170877
- InChI
- 1S/C12H10N2O2/c15-14(16)12-3-1-10(2-4-12)9-11-5-7-13-8-6-11/h1-8H,9H2
- InChIKey
- MNHKUCBXXMFQDM-UHFFFAOYSA-N
- SMILES
- [O-][N+](=O)c1ccc(Cc2ccncc2)cc1
- CAS データベース
- 1083 · 1083-48-3(CAS DataBase Reference)
- NISTの化学物質情報
- 4 · Pyridine, 4-[(4-nitrophenyl)methyl]-(1083-48-3)
- EPAの化学物質情報
- 4 · Pyridine, 4-[(4-nitrophenyl)methyl]- (1083-48-3)
化学的性質
化学的特性LIGHT YELLOW CRYSTALS OR CRYSTALLINE POWDER
安全と法規制
GHS分類
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information
Chemical: Pyridine, 4-[(4-nitrophenyl)methyl]-
4-(4-Nitrobenzyl) pyridine: Does not have an individual approval but may be used under an appropriate group standard
安全データ
- F
- 10-23
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- UT6360000
- hs_code
- 29333999
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
- ストレージクラス
- 13 - Non Combustible Solids
化学と産業
薬理情報
MeSH Pharmacological Classification
Colorless, endogenous or exogenous pigment precursors that may be transformed by biological mechanisms into colored compounds; used in biochemical assays and in diagnosis as indicators, especially in the form of enzyme substrates. Synonym: chromogens (not to be confused with pigment-synthesizing bacteria also called chromogens).
Substances used for the detection, identification, analysis, etc. of chemical, biological, or pathologic processes or conditions. Indicators are substances that change in physical appearance, e.g., color, at or approaching the endpoint of a chemical titration, e.g., on the passage between acidity and alkalinity. Reagents are substances used for the detection or determination of another substance by chemical or microscopical means, especially analysis. Types of reagents are precipitants, solvents, oxidizers, reducers, fluxes, and colorimetric reagents. (From Grant & Hackh's Chemical Dictionary, 5th ed, p301, p499)
用途と製造
応用分野
使用4-(4-Nitrobenzyl)pyridine is used in tests for alkylating agents1 and in a spectroscopic method for phosgene determination.2
調製方法
純化方法Crystallise PNBP from aqueous EtOH or cyclohexane. The hydrochloride has m 194-196o(dec, from EtOH), and the picrate has m 168o(dec, from EtOH/EtOAc). [Beilstein 20 II 272, 20/7 V 564.]
上流・下流製品情報
上流原料
サプライヤー50 社
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